#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:04:04 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/05/4350531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4350531
loop_
_publ_author_name
'Ouellette, Wayne'
'Prosvirin, Andrey V.'
'Chieffo, Vincent'
'Dunbar, Kim R.'
'Hudson, Bruce'
'Zubieta, Jon'
_publ_section_title
;
 Solid-state coordination chemistry of the Cu/triazolate/X system (X = F-,
 Cl-, Br-, I-, OH-, and SO4(2-)).
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9346
_journal_page_last               9366
_journal_paper_doi               10.1021/ic061102e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C2 H2 Cu3 I2 N3'
_chemical_formula_weight         512.49
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.896(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7141(9)
_cell_length_b                   4.0899(4)
_cell_length_c                   21.067(2)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.47
_cell_volume                     826.92(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX CCD area detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8197
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    15.036
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.1529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (SHELDRICK, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.117
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+3.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                1851
_reflns_number_total             2062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061102esi20060619_105428.cif
_cod_data_source_block           p2n_Compound_6_[Cu3(trz)I2]
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        826.90(14)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4350531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I -0.04259(4) 0.18172(8) 0.247130(16) 0.01060(10) Uani 1 1 d .
I2 I -0.20225(4) 0.68252(8) 0.413401(16) 0.01181(10) Uani 1 1 d .
Cu1 Cu 0.5000 1.0000 0.5000 0.0203(2) Uani 1 2 d S
Cu2 Cu 0.2500 0.5700(3) 0.2500 0.0170(2) Uani 1 2 d S
Cu3 Cu -0.02931(7) 0.67226(17) 0.33099(3) 0.01448(16) Uani 1 1 d .
Cu4 Cu -0.21624(8) 0.18079(16) 0.33449(3) 0.01546(16) Uani 1 1 d .
N1 N 0.3680(5) 0.8256(13) 0.4360(2) 0.0182(10) Uani 1 1 d .
N2 N 0.2767(5) 0.6303(12) 0.3394(2) 0.0141(9) Uani 1 1 d .
N3 N 0.1694(5) 0.7017(11) 0.3728(2) 0.0123(9) Uani 1 1 d .
C1 C 0.2275(6) 0.8154(14) 0.4294(3) 0.0168(12) Uani 1 1 d .
H1 H 0.1759 0.8827 0.4619 0.020 Uiso 1 1 calc R
C2 C 0.3925(6) 0.7049(14) 0.3786(3) 0.0155(11) Uani 1 1 d .
H2 H 0.4832 0.6769 0.3679 0.019 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cu3 I1 Cu4 61.11(2) . .
Cu3 I1 Cu4 111.97(2) . 2_455
Cu4 I1 Cu4 81.96(3) . 2_455
Cu3 I1 Cu3 98.83(3) . 1_545
Cu4 I1 Cu3 61.66(2) . 1_545
Cu4 I1 Cu3 111.34(2) 2_455 1_545
Cu3 I2 Cu4 64.13(2) . 1_565
Cu3 I2 Cu4 62.64(2) . .
Cu4 I2 Cu4 102.31(3) 1_565 .
N1 Cu1 N1 179.999(1) 3_676 .
N2 Cu2 N2 164.9(3) . 2
N3 Cu3 I2 112.66(14) . .
N3 Cu3 I1 106.39(14) . .
I2 Cu3 I1 119.07(3) . .
N3 Cu3 Cu4 129.55(14) . .
I2 Cu3 Cu4 59.31(2) . .
I1 Cu3 Cu4 59.78(2) . .
N3 Cu3 I1 100.70(14) . 1_565
I2 Cu3 I1 116.81(3) . 1_565
I1 Cu3 I1 98.83(3) . 1_565
Cu4 Cu3 I1 128.24(3) . 1_565
N3 Cu3 Cu4 122.40(14) . 1_565
I2 Cu3 Cu4 58.35(2) . 1_565
I1 Cu3 Cu4 128.22(3) . 1_565
Cu4 Cu3 Cu4 96.38(3) . 1_565
I1 Cu3 Cu4 58.46(2) 1_565 1_565
I2 Cu4 I2 102.31(3) 1_545 .
I2 Cu4 I1 117.39(3) 1_545 .
I2 Cu4 I1 117.13(3) . .
I2 Cu4 I1 111.23(3) 1_545 2_455
I2 Cu4 I1 111.01(3) . 2_455
I1 Cu4 I1 98.04(3) . 2_455
I2 Cu4 Cu3 128.55(3) 1_545 .
I2 Cu4 Cu3 58.05(2) . .
I1 Cu4 Cu3 59.10(2) . .
I1 Cu4 Cu3 120.17(3) 2_455 .
I2 Cu4 Cu3 57.51(2) 1_545 1_545
I2 Cu4 Cu3 129.23(3) . 1_545
I1 Cu4 Cu3 59.88(2) . 1_545
I1 Cu4 Cu3 119.68(3) 2_455 1_545
Cu3 Cu4 Cu3 96.38(3) . 1_545
C1 N1 C2 102.1(5) . .
C1 N1 Cu1 131.4(4) . .
C2 N1 Cu1 126.1(4) . .
C2 N2 N3 105.6(4) . .
C2 N2 Cu2 129.0(4) . .
N3 N2 Cu2 122.9(3) . .
C1 N3 N2 106.5(5) . .
C1 N3 Cu3 131.9(4) . .
N2 N3 Cu3 121.2(3) . .
N3 C1 N1 112.8(5) . .
N3 C1 H1 123.6 . .
N1 C1 H1 123.6 . .
N2 C2 N1 112.9(5) . .
N2 C2 H2 123.5 . .
N1 C2 H2 123.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu3 2.6632(8) .
I1 Cu4 2.6819(8) .
I1 Cu4 2.6832(8) 2_455
I1 Cu3 2.7219(8) 1_545
I2 Cu3 2.5962(8) .
I2 Cu4 2.6202(8) 1_565
I2 Cu4 2.6312(8) .
Cu1 N1 1.853(5) 3_676
Cu1 N1 1.853(5) .
Cu2 N2 1.877(5) .
Cu2 N2 1.877(5) 2
Cu3 N3 1.998(5) .
Cu3 Cu4 2.7174(10) .
Cu3 I1 2.7219(8) 1_565
Cu3 Cu4 2.7695(10) 1_565
Cu4 I2 2.6202(8) 1_545
Cu4 I1 2.6831(8) 2_455
Cu4 Cu3 2.7694(10) 1_545
N1 C1 1.352(8) .
N1 C2 1.360(7) .
N2 C2 1.324(7) .
N2 N3 1.376(7) .
N3 C1 1.321(7) .
C1 H1 0.9500 .
C2 H2 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu4 I2 Cu3 N3 115.14(15) 1_565 .
Cu4 I2 Cu3 N3 -123.69(15) . .
Cu4 I2 Cu3 I1 -119.27(4) 1_565 .
Cu4 I2 Cu3 I1 1.90(3) . .
Cu4 I2 Cu3 Cu4 -121.17(4) 1_565 .
Cu4 I2 Cu3 I1 -0.73(3) 1_565 1_565
Cu4 I2 Cu3 I1 120.44(4) . 1_565
Cu4 I2 Cu3 Cu4 121.17(4) . 1_565
Cu4 I1 Cu3 N3 126.64(15) . .
Cu4 I1 Cu3 N3 -166.60(14) 2_455 .
Cu3 I1 Cu3 N3 76.02(15) 1_545 .
Cu4 I1 Cu3 I2 -1.89(3) . .
Cu4 I1 Cu3 I2 64.86(4) 2_455 .
Cu3 I1 Cu3 I2 -52.51(4) 1_545 .
Cu4 I1 Cu3 Cu4 66.75(3) 2_455 .
Cu3 I1 Cu3 Cu4 -50.62(3) 1_545 .
Cu4 I1 Cu3 I1 -129.38(3) . 1_565
Cu4 I1 Cu3 I1 -62.63(3) 2_455 1_565
Cu3 I1 Cu3 I1 180.0 1_545 1_565
Cu4 I1 Cu3 Cu4 -72.84(4) . 1_565
Cu4 I1 Cu3 Cu4 -6.09(5) 2_455 1_565
Cu3 I1 Cu3 Cu4 -123.46(3) 1_545 1_565
Cu3 I2 Cu4 I2 128.00(3) . 1_545
Cu4 I2 Cu4 I2 180.0 1_565 1_545
Cu3 I2 Cu4 I1 -1.85(3) . .
Cu4 I2 Cu4 I1 50.15(4) 1_565 .
Cu3 I2 Cu4 I1 -113.26(3) . 2_455
Cu4 I2 Cu4 I1 -61.26(4) 1_565 2_455
Cu4 I2 Cu4 Cu3 52.00(3) 1_565 .
Cu3 I2 Cu4 Cu3 70.12(4) . 1_545
Cu4 I2 Cu4 Cu3 122.12(3) 1_565 1_545
Cu3 I1 Cu4 I2 -120.52(4) . 1_545
Cu4 I1 Cu4 I2 118.85(2) 2_455 1_545
Cu3 I1 Cu4 I2 -0.73(3) 1_545 1_545
Cu3 I1 Cu4 I2 1.83(3) . .
Cu4 I1 Cu4 I2 -118.79(2) 2_455 .
Cu3 I1 Cu4 I2 121.63(4) 1_545 .
Cu3 I1 Cu4 I1 120.46(3) . 2_455
Cu4 I1 Cu4 I1 -0.16(3) 2_455 2_455
Cu3 I1 Cu4 I1 -119.75(3) 1_545 2_455
Cu4 I1 Cu4 Cu3 -120.62(2) 2_455 .
Cu3 I1 Cu4 Cu3 119.79(3) 1_545 .
Cu3 I1 Cu4 Cu3 -119.79(3) . 1_545
Cu4 I1 Cu4 Cu3 119.59(2) 2_455 1_545
N3 Cu3 Cu4 I2 15.34(19) . 1_545
I2 Cu3 Cu4 I2 -79.88(4) . 1_545
I1 Cu3 Cu4 I2 102.05(4) . 1_545
I1 Cu3 Cu4 I2 178.58(3) 1_565 1_545
Cu4 Cu3 Cu4 I2 -127.01(3) 1_565 1_545
N3 Cu3 Cu4 I2 95.21(18) . .
I1 Cu3 Cu4 I2 -178.08(3) . .
I1 Cu3 Cu4 I2 -101.54(4) 1_565 .
Cu4 Cu3 Cu4 I2 -47.13(3) 1_565 .
N3 Cu3 Cu4 I1 -86.71(18) . .
I2 Cu3 Cu4 I1 178.08(3) . .
I1 Cu3 Cu4 I1 76.54(4) 1_565 .
Cu4 Cu3 Cu4 I1 130.94(3) 1_565 .
N3 Cu3 Cu4 I1 -167.54(18) . 2_455
I2 Cu3 Cu4 I1 97.25(3) . 2_455
I1 Cu3 Cu4 I1 -80.83(3) . 2_455
I1 Cu3 Cu4 I1 -4.29(6) 1_565 2_455
Cu4 Cu3 Cu4 I1 50.11(5) 1_565 2_455
N3 Cu3 Cu4 Cu3 -37.65(18) . 1_545
I2 Cu3 Cu4 Cu3 -132.87(3) . 1_545
I1 Cu3 Cu4 Cu3 49.06(3) . 1_545
I1 Cu3 Cu4 Cu3 125.59(3) 1_565 1_545
Cu4 Cu3 Cu4 Cu3 180.0 1_565 1_545
N1 Cu1 N1 C1 -83(29) 3_676 .
N1 Cu1 N1 C2 88(29) 3_676 .
N2 Cu2 N2 C2 -79.0(5) 2 .
N2 Cu2 N2 N3 80.3(4) 2 .
C2 N2 N3 C1 0.4(6) . .
Cu2 N2 N3 C1 -163.0(4) . .
C2 N2 N3 Cu3 174.0(4) . .
Cu2 N2 N3 Cu3 10.6(6) . .
I2 Cu3 N3 C1 -22.3(6) . .
I1 Cu3 N3 C1 -154.5(5) . .
Cu4 Cu3 N3 C1 -90.5(5) . .
I1 Cu3 N3 C1 102.9(5) 1_565 .
Cu4 Cu3 N3 C1 43.6(6) 1_565 .
I2 Cu3 N3 N2 165.9(3) . .
I1 Cu3 N3 N2 33.7(4) . .
Cu4 Cu3 N3 N2 97.8(4) . .
I1 Cu3 N3 N2 -68.9(4) 1_565 .
Cu4 Cu3 N3 N2 -128.2(4) 1_565 .
N2 N3 C1 N1 0.2(7) . .
Cu3 N3 C1 N1 -172.5(4) . .
C2 N1 C1 N3 -0.6(7) . .
Cu1 N1 C1 N3 172.6(4) . .
N3 N2 C2 N1 -0.8(7) . .
Cu2 N2 C2 N1 161.2(4) . .
C1 N1 C2 N2 0.8(7) . .
Cu1 N1 C2 N2 -172.8(4) . .
